Task 38695885

Name test_899-GPUGRID_TEST_ATM_40STEP_20261023-20-40-RND5593_1
Workunit 31620045
Created 31 Oct 2026, 16:43:30 UTC
Sent 31 Oct 2026, 16:43:35 UTC
Report deadline 5 Nov 2026, 16:43:35 UTC
Received 1 Nov 2026, 6:41:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 655048
Run time 1 hours 14 min 53 sec
CPU time 1 hours 9 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 6,878.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 684.23 MB
Peak swap size 2.31 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:27:20 (5240): wrapper (7.9.26016): starting
06:27:20 (5240): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
06:27:23 (5240): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:27:23 (5240): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\0\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
07:40:06 (5240): C:/Windows/system32/cmd.exe exited; CPU time 4156.484375
07:40:06 (5240): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 49184069 bytes.
Dumping objects ->
{3835183} normal block at 0x0000011C910D1640, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x0000011C910D1480, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835161} normal block at 0x0000011C910D1250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835150} normal block at 0x0000011C910D0BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835139} normal block at 0x0000011C910D1560, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835108} normal block at 0x0000011C911C7730, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835095} normal block at 0x0000011C8F5BBCA0, 8 bytes long.
 Data: <  &#245;     > 00 00 F5 90 1C 01 00 00 
{3833951} normal block at 0x0000011C8F5BBC50, 8 bytes long.
 Data: < e"&#145;    > 00 65 22 91 1C 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000011C8F5C6190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000011C8F5C11C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000011C8F5C74F0, 16 bytes long.
 Data: <&#200; \&#143;            > C8 83 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000011C8F5C7A90, 16 bytes long.
 Data: <&#160; \&#143;            > A0 83 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000011C8F5C1C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000011C8F5C7A40, 16 bytes long.
 Data: <x \&#143;            > 78 83 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000011C8F5C79A0, 16 bytes long.
 Data: <P \&#143;            > 50 83 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000011C8F5C74A0, 16 bytes long.
 Data: <( \&#143;            > 28 83 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000011C8F5C7DB0, 16 bytes long.
 Data: <  \&#143;            > 00 83 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000011C8F5C1450, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000011C8F5C7770, 16 bytes long.
 Data: <&#200;&#247;Z&#143;            > C8 F7 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000011C8F5C2B60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000011C8F5C7590, 16 bytes long.
 Data: <&#160;&#247;Z&#143;            > A0 F7 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000011C8F5C7900, 16 bytes long.
 Data: <x&#247;Z&#143;            > 78 F7 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000011C8F5C76D0, 16 bytes long.
 Data: <P&#247;Z&#143;            > 50 F7 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000011C8F5C7BD0, 16 bytes long.
 Data: <(&#247;Z&#143;            > 28 F7 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000011C8F5C7400, 16 bytes long.
 Data: < &#247;Z&#143;            > 00 F7 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000011C8F5C7D60, 16 bytes long.
 Data: <&#216;&#246;Z&#143;            > D8 F6 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000011C8F5C2980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000011C8F5C7360, 16 bytes long.
 Data: <&#176;&#246;Z&#143;            > B0 F6 5A 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000011C8F5AF6B0, 320 bytes long.
 Data: <`s\&#143;     )\&#143;    > 60 73 5C 8F 1C 01 00 00 80 29 5C 8F 1C 01 00 00 
{271} normal block at 0x0000011C8F5C7720, 16 bytes long.
 Data: <&#224;&#130;\&#143;            > E0 82 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000011C8F5C7310, 16 bytes long.
 Data: <&#184;&#130;\&#143;            > B8 82 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000011C8F5C20E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000011C8F5C78B0, 16 bytes long.
 Data: < &#130;\&#143;            > 90 82 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000011C8F5C2500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000011C8F5C7680, 16 bytes long.
 Data: <&#216; \&#143;            > D8 81 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000011C8F5C72C0, 16 bytes long.
 Data: <&#176; \&#143;            > B0 81 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000011C8F5C7130, 16 bytes long.
 Data: <  \&#143;            > 88 81 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000011C8F5C7950, 16 bytes long.
 Data: <` \&#143;            > 60 81 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000011C8F5C8030, 16 bytes long.
 Data: <8 \&#143;            > 38 81 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000011C8F5C7EF0, 16 bytes long.
 Data: <  \&#143;            > 10 81 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000011C8F5C7EA0, 16 bytes long.
 Data: <@ \&#143;            > 40 18 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000011C8F5C1840, 40 bytes long.
 Data: <&#160;~\&#143;    0w &#145;    > A0 7E 5C 8F 1C 01 00 00 30 77 1C 91 1C 01 00 00 
{257} normal block at 0x0000011C8F5C7220, 16 bytes long.
 Data: <&#240; \&#143;            > F0 80 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000011C8F5C7CC0, 16 bytes long.
 Data: <&#200; \&#143;            > C8 80 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000011C8F5C1D20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000011C8F5C73B0, 16 bytes long.
 Data: <&#160; \&#143;            > A0 80 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000011C8F5C80A0, 992 bytes long.
 Data: <&#176;s\&#143;      \&#143;    > B0 73 5C 8F 1C 01 00 00 20 1D 5C 8F 1C 01 00 00 
{89} normal block at 0x0000011C8F5C1CC0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000011C8F5BB340, 16 bytes long.
 Data: <&#240; \&#143;            > F0 16 5C 8F 1C 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000011C8F5C16F0, 40 bytes long.
 Data: <@&#179;[&#143;    &#192; \&#143;    > 40 B3 5B 8F 1C 01 00 00 C0 1C 5C 8F 1C 01 00 00 
{66} normal block at 0x0000011C8F5BB480, 16 bytes long.
 Data: < &#234;&#238;M&#246;           > 80 EA EE 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000011C8F5BBAC0, 16 bytes long.
 Data: <@&#233;&#238;M&#246;           > 40 E9 EE 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000011C8F5BB7A0, 16 bytes long.
 Data: <&#248;W&#235;M&#246;           > F8 57 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000011C8F5BB2A0, 16 bytes long.
 Data: <&#216;W&#235;M&#246;           > D8 57 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000011C8F5BB5C0, 16 bytes long.
 Data: <P &#235;M&#246;           > 50 04 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000011C8F5BBA20, 16 bytes long.
 Data: <0 &#235;M&#246;           > 30 04 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000011C8F5BBC00, 16 bytes long.
 Data: <&#224; &#235;M&#246;           > E0 02 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000011C8F5BB570, 16 bytes long.
 Data: <  &#235;M&#246;           > 10 04 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000011C8F5BB250, 16 bytes long.
 Data: <p &#235;M&#246;           > 70 04 EB 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000011C8F5BB200, 16 bytes long.
 Data: < &#192;&#233;M&#246;           > 18 C0 E9 4D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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